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Herein, we conducted a computational study on dynamic physics of electrical double layer capacitance (EDLC) by intrinsic change in effective surface area of energy harvester using multi-walled carbon nanotube (MWCNT). The tensile mechanical energy of twisted-coiled MWCNT yarn energy harvesters is converted to electrical energy by using the EDLC changes on the outermost surface of MWCNTs. The molecular dynamics (MD) simulations were performed to clarify the dramatic increase in both the EDLC and the open-circuit voltage (OCV) of MWCNT yarn. The relationship between the small MWCNT diameters and the increase in number density of interstitial spaces of cross-sectional MWCNT bundles was revealed by the computational simulations. Furthermore, decrease in the effective surface area of the interstitials by outermost CNTs can be an important design parameter in the EDLC and OCV change of MWCNT yarn energy harvester under mechanical stretching.

Molecular dynamics simulation; Energy harvester; Multi-walled carbon nanotubes; Effective surface area; Curvature effect